1-O-tert-butyl 5-O-(1,3-dioxoisoindol-2-yl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanedioate;(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C58H61N3O14 — CID 165063178

About 1-O-tert-butyl 5-O-(1,3-dioxoisoindol-2-yl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanedioate;(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

1-O-tert-butyl 5-O-(1,3-dioxoisoindol-2-yl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanedioate;(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 165063178) has the molecular formula C58H61N3O14 and a molecular weight of 1024.13 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(1,3-dioxoisoindol-2-yl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanedioate;(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 1-O-tert-butyl 5-O-(1,3-dioxoisoindol-2-yl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanedioate;(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
• PubChem CID: 165063178
• Molecular Formula: C58H61N3O14
• Molecular Weight: 1024.13 g/mol
• Exact Mass: 1023.42
• IUPAC Name: 1-O-tert-butyl 5-O-(1,3-dioxoisoindol-2-yl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanedioate;(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
• SMILES: CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCC(=O)O)C(=O)OC(C)(C)C.CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCC(=O)ON1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H32N2O8.C25H29NO6/c1-33(2,3)42-31(39)27(17-18-28(36)43-35-29(37)24-15-9-10-16-25(24)30(35)38)34(4)32(40)41-19-26-22-13-7-5-11-20(22)21-12-6-8-14-23(21)26;1-25(2,3)32-23(29)21(13-14-22(27)28)26(4)24(30)31-15-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-16,26-27H,17-19H2,1-4H3;5-12,20-21H,13-15H2,1-4H3,(H,27,28)/t27-;21-/m00/s1
• InChIKey: RNSMCUSDPWIMPJ-GFYRHPMOSA-N
• XLogP: 9.55
• TPSA: 212.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.13
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(1,3-dioxoisoindol-2-yl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanedioate;(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The IUPAC name of 1-O-tert-butyl 5-O-(1,3-dioxoisoindol-2-yl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanedioate;(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 165063178) is 1-O-tert-butyl 5-O-(1,3-dioxoisoindol-2-yl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanedioate;(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

What is the SMILES notation for 1-O-tert-butyl 5-O-(1,3-dioxoisoindol-2-yl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanedioate;(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The canonical SMILES for 1-O-tert-butyl 5-O-(1,3-dioxoisoindol-2-yl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanedioate;(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCC(=O)O)C(=O)OC(C)(C)C.CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCC(=O)ON1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 5-O-(1,3-dioxoisoindol-2-yl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanedioate;(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The InChIKey is RNSMCUSDPWIMPJ-GFYRHPMOSA-N. The full InChI is InChI=1S/C33H32N2O8.C25H29NO6/c1-33(2,3)42-31(39)27(17-18-28(36)43-35-29(37)24-15-9-10-16-25(24)30(35)38)34(4)32(40)41-19-26-22-13-7-5-11-20(22)21-12-6-8-14-23(21)26;1-25(2,3)32-23(29)21(13-14-22(27)28)26(4)24(30)31-15-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-16,26-27H,17-19H2,1-4H3;5-12,20-21H,13-15H2,1-4H3,(H,27,28)/t27-;21-/m00/s1.

What are the key properties of 1-O-tert-butyl 5-O-(1,3-dioxoisoindol-2-yl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanedioate;(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

1-O-tert-butyl 5-O-(1,3-dioxoisoindol-2-yl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanedioate;(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 1024.13 g/mol, XLogP of 9.55, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 5-O-(1,3-dioxoisoindol-2-yl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanedioate;(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 165063178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).